OEDocking TK 22.214.171.124¶
The OEZ file format now correctly persists receptor information.
OEDocking TK 3.5.0¶
As part of the integration of OEToolkits and OEApplications into a single release, the version number of OEDocking TK has been upgraded to 3.5.0 to make it consistent with that of the OEDocking applications suite.
A new method,
OEPosit.RankReceptors, has been added that can rank receptors when posing with multiple receptors.
Major bug fixes¶
Memory management for
OEPosit.Dockhas been improved to handle up to 100 receptors when posing with multiple receptors.
Minor bug fixes¶
The following methods now return
boolinstead of a
OEPosit.Docknow fails gracefully when a single atom ligand is passed for posing.
OEMakeBoxMoleculenow sets the output molecule as 3D.